4-Aminobenzonitril

4-CYANOANILINE · P-AMINOBENZONITRILE · P-CYANOANILINE · Benzonitrile, 4-amino- · 4-AMinobenzonitirle · PABN · NSC 7625 · AKOS 91151

https://huagongshe.com/de/chemical/13396

Identifikatoren & physikalische Daten

CAS No.	873-74-5
Summenformel	C7H6N2
Durchschnittliche Molmasse	118,14 g/mol
Monoisotopische Masse	118,0530982 g/mol
SMILES	N#Cc1ccc(N)cc1
InChIKey	YBAZINRZQSAIAY-UHFFFAOYSA-N
PubChem CID	13396
EC No.	212-850-1
DTXSID	DTXSID0061240
Lokaler Name	4-Aminobenzonitril

Chemische & physikalische Eigenschaften

XLogP	1,3
Polarare Oberfläche (TPSA)	49,8
H-Brücken-Donoren	1
H-Brücken-Akzeptoren	2
Frei drehbare Bindungen	0
Schwere Atome	9
Formalladung	0
Komplexität	125
Dampfdruck	0.00887 [mmHg]0.002-0.005Pa at 20-25℃
Physical Description	Off-white crystalline powderSlightly soluble in water[MSDSonline]
Schmelzpunkt	83-85 °C(lit.)
Siedepunkt	167 °C / 1mmHg
Dichte	1.1151 (rough estimate)
Brechungsindex	1.5500 (estimate)
Lagerbedingungen	Keep in dark place,Inert atmosphere,Room temperature
Löslichkeit	Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)Soluble in ethyl acetate, dichloromethane and chloroform. Insoluble in water.
Aggregatzustand	Crystalline Powder Chunks
pKa (Säurekonstante)	1.74(at 25℃)
Farbe	Off-white or beige to orange-yellow
BRN	774507
Stabilität	Toxic
InChI	1S/C7H6N2/c8-5-6-1-3-7(9)4-2-6/h1-4H,9H2
InChIKey	YBAZINRZQSAIAY-UHFFFAOYSA-N
SMILES	Nc1ccc(cc1)C#N
LogP (Verteilungskoeffizient)	1 at 20℃ and pH7
CAS Datenbank	873-74-5(CAS DataBase Reference)
NIST chemische Informationen	Benzonitrile, 4-amino-(873-74-5)
EPA chemische Informationen	Benzonitrile, 4-amino- (873-74-5)

Sicherheit & Vorschriften

GHS-Einstufung	DangerH301 (88.1%): Toxic if swallowed [Danger Acute toxicity, oral]H302 (11.9%): Harmful if swallowed [Warning Acute toxicity, oral]H311 (14.9%): Toxic in contact with skin [Danger Acute toxicity, dermal]H315 (11.9%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (88.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H331 (10.4%): Toxic if inhaled [Danger Acute toxicity, inhalation]H335 (10.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 67 reports by companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Regulatorische Informationen	Status: Active Update: 04-04-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/25637Status: Active Update: 05-09-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/176884-Aminobenzonitrile: Does not have an individual approval but may be used under an appropriate group standard
Gefahrenübersicht	An eye irritant[eChemPortal: ERMA] An irritantEffects in high-dose animal studies include cyanosis[MSDSonline] See NITRILES.
Hazard Classes and Categories	Acute Tox. 3 (88.1%)Acute Tox. 4 (11.9%)Acute Tox. 3 (14.9%)Skin Irrit. 2 (11.9%)Eye Irrit. 2A (88.1%)Acute Tox. 3 (10.4%)